return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

mPW1PW91/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4827513     -15.9030370     0.4202857     0.0000000 15.9030370
cm-1   1852.1     2733.5     -881.4      
eV -421.307 0.230 -421.077 -432.744 0.339 -432.405 11.437 -0.109 11.327 0.000 432.744
A scaling factor of 0.9592 was used for the vibrational zero-point energy (VZPE).